4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-N-[(1R)-1-(4-bromophenyl)ethyl]benzamide

C23H18Br2N4O2 — CID 136829401

IUPAC4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-N-[(1R)-1-(4-bromophenyl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(/N=N/c2c(O)[nH]c3ccc(Br)cc23)cc1)c1ccc(Br)cc1
InChIInChI=1S/C23H18Br2N4O2/c1-13(14-2-6-16(24)7-3-14)26-22(30)15-4-9-18(10-5-15)28-29-21-19-12-17(25)8-11-20(19)27-23(21)31/h2-13,27,31H,1H3,(H,26,30)/b29-28+/t13-/m1/s1
InChIKeyZAJLTTIDWLQALF-ATWYKDFHSA-N
MW542.23 g/mol
LogP7.30
Rot. Bonds5

About 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-N-[(1R)-1-(4-bromophenyl)ethyl]benzamide

4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-N-[(1R)-1-(4-bromophenyl)ethyl]benzamide (PubChem CID 136829401) has the molecular formula C23H18Br2N4O2 and a molecular weight of 542.23 g/mol. Its IUPAC name is 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-N-[(1R)-1-(4-bromophenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-N-[(1R)-1-(4-bromophenyl)ethyl]benzamide
PubChem CID136829401
Molecular FormulaC23H18Br2N4O2
Molecular Weight542.23 g/mol
Exact Mass539.98
IUPAC Name4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-N-[(1R)-1-(4-bromophenyl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(/N=N/c2c(O)[nH]c3ccc(Br)cc23)cc1)c1ccc(Br)cc1
InChIInChI=1S/C23H18Br2N4O2/c1-13(14-2-6-16(24)7-3-14)26-22(30)15-4-9-18(10-5-15)28-29-21-19-12-17(25)8-11-20(19)27-23(21)31/h2-13,27,31H,1H3,(H,26,30)/b29-28+/t13-/m1/s1
InChIKeyZAJLTTIDWLQALF-ATWYKDFHSA-N
XLogP7.30
TPSA89.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.23
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 135922020
N-[(1S)-1-(4-bromophenyl)ethyl]-4-chlorobenzamide
CID 7733481
N-[1-(4-bromophenyl)ethyl]-3-chloro-4-hydroxybenzamide
CID 47097730
3-bromo-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 1034759
N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103999224
4-bromo-N-[1-(4-phenylphenyl)ethyl]benzamide
CID 4267711
4-(bromomethyl)-N-[1-(4-bromophenyl)ethyl]benzamide
CID 102850891
4-fluoro-N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]benzamide
CID 135775134
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3-hydroxybenzamide
CID 1381490
4-[(6-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]benzenesulfonamide
CID 135434992
5-bromo-3-[(3-nitrophenyl)diazenyl]-1H-indol-2-ol
CID 3902609
4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 6552812

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-N-[(1R)-1-(4-bromophenyl)ethyl]benzamide?
The IUPAC name of 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-N-[(1R)-1-(4-bromophenyl)ethyl]benzamide (CID 136829401) is 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-N-[(1R)-1-(4-bromophenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-N-[(1R)-1-(4-bromophenyl)ethyl]benzamide?
The canonical SMILES for 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-N-[(1R)-1-(4-bromophenyl)ethyl]benzamide is C[C@@H](NC(=O)c1ccc(/N=N/c2c(O)[nH]c3ccc(Br)cc23)cc1)c1ccc(Br)cc1.
What is the InChIKey of 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-N-[(1R)-1-(4-bromophenyl)ethyl]benzamide?
The InChIKey is ZAJLTTIDWLQALF-ATWYKDFHSA-N. The full InChI is InChI=1S/C23H18Br2N4O2/c1-13(14-2-6-16(24)7-3-14)26-22(30)15-4-9-18(10-5-15)28-29-21-19-12-17(25)8-11-20(19)27-23(21)31/h2-13,27,31H,1H3,(H,26,30)/b29-28+/t13-/m1/s1.
What are the key properties of 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-N-[(1R)-1-(4-bromophenyl)ethyl]benzamide?
4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-N-[(1R)-1-(4-bromophenyl)ethyl]benzamide has a molecular weight of 542.23 g/mol, XLogP of 7.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-N-[(1R)-1-(4-bromophenyl)ethyl]benzamide is sourced from PubChem (CID 136829401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).